Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism
- Resource Type
- article
- Authors
- Saswata Dasgupta; Eleftherios Lambros; John P. Perdew; Francesco Paesani
- Source
- Nature Communications, Vol 12, Iss 1, Pp 1-12 (2021)
- Subject
- Science
- Language
- English
- ISSN
- 2041-1723
No existing density functional correctly describes the properties of water across the entire phase diagram. The authors report a data-driven many-body potential energy function based on density-corrected SCAN functional that quantitatively reproduces the energetics of gas-phase water clusters, and correctly predicts the properties of liquid water.